GENERAL INFO
| Title: | /SiMoW Si01Mo02W04O22-0H-iso-12 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114672 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo2O22SiW4 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -4 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.55 |
| System | 0.03 |
| Elapsed | 0.61 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.68 |
| System | 0.03 |
| Elapsed | 0.74 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.02 |
| Elapsed | 0.47 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.20 |
| System | 0.02 |
| Elapsed | 1.26 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -198.8014 | eV |
| Kinetic Energy | 232.4990 | eV |
| Coulomb (Steric+OrbInt) Energy | -50.8751 | eV |
| XC Energy | -218.6026 | eV |
| Solvation | -21.4046 | eV |
| Total Bonding Energy | -257.1846 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000047996 |
| Orthogonalized Fragments: | 0.00027477805164 |
| SCF: | 0.00019033449015 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.60160457 | -0.10004674 | -2.15889094 | 2.24337859 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -10.91458538 | -44.96418711 | -40.02435730 | -1.95720024 | 41.53456149 | 12.87178563 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.026752 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.390 | 39.072 | 118.826 | 205.287 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 65.099 | 66.876 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 107.206 | 113.168 | |
| G (kJ.mol-1 // kcal.mol-1) | -24788.3 // -5924.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.164215 | -2.348428 | 2.256875 |
| W | 0.301817 | 2.402531 | -2.224913 |
| W | -1.916320 | -2.706110 | -0.747582 |
| W | -2.867357 | 0.355317 | -1.760710 |
| O | 0.383103 | -0.748814 | 3.333043 |
| O | 0.340614 | 2.313336 | -3.970427 |
| O | -3.682602 | 0.698093 | -3.274846 |
| O | 3.872269 | 0.352059 | -0.942773 |
| O | -3.091414 | -1.552292 | -1.835352 |
| O | -1.279897 | -3.702982 | -2.032993 |
| O | 1.042959 | -1.011730 | 0.869540 |
| O | -1.317807 | -0.659843 | -0.461758 |
| O | 0.886905 | 0.766885 | -1.154101 |
| O | -0.205721 | 1.155797 | 1.316375 |
| O | -3.223625 | -3.593854 | 0.004266 |
| O | -3.941973 | 0.943787 | -0.515536 |
| O | 2.356364 | 1.885760 | 1.128654 |
| O | 2.230190 | 2.745465 | -1.923870 |
| O | -0.181387 | 4.021448 | -1.754313 |
| O | -1.467606 | 1.632915 | -1.891351 |
| O | -1.215031 | -2.886160 | 3.208263 |
| O | 1.146583 | 1.976388 | 3.808154 |
| O | -0.569150 | -3.014767 | 0.575988 |
| O | 4.576356 | 2.972961 | -0.294595 |
| O | 1.485808 | -3.418525 | 2.658168 |
| O | 2.989833 | 0.065950 | 2.945057 |
| Mo | 3.207357 | 1.905861 | -0.506316 |
| Mo | 1.412085 | 0.749833 | 2.603017 |
| Si | 0.068732 | 0.086018 | 0.104736 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 29 |
| 3,-1 | 35 |
| 3,+1 | 7 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.164215 | -2.348428 | 2.256875 | 0.4361415E+07 |
| 2 | 0.301817 | 2.402531 | -2.224913 | 0.4361415E+07 |
| 3 | -1.916320 | -2.706110 | -0.747582 | 0.4361416E+07 |
| 4 | -2.867357 | 0.355317 | -1.760710 | 0.4361416E+07 |
| 5 | 0.383103 | -0.748814 | 3.333043 | 0.3189841E+03 |
| 6 | 0.340614 | 2.313336 | -3.970427 | 0.3192956E+03 |
| 7 | -3.682602 | 0.698093 | -3.274846 | 0.3192686E+03 |
| 8 | 3.872269 | 0.352059 | -0.942773 | 0.3193871E+03 |
| 9 | -3.091414 | -1.552292 | -1.835352 | 0.3189252E+03 |
| 10 | -1.279897 | -3.702982 | -2.032993 | 0.3192929E+03 |
| 11 | 1.042959 | -1.011730 | 0.869540 | 0.3187997E+03 |
| 12 | -1.317807 | -0.659843 | -0.461758 | 0.3186397E+03 |
| 13 | 0.886905 | 0.766885 | -1.154101 | 0.3187194E+03 |
| 14 | -0.205721 | 1.155797 | 1.316375 | 0.3188642E+03 |
| 15 | -3.223625 | -3.593854 | 0.004266 | 0.3192879E+03 |
| 16 | -3.941973 | 0.943787 | -0.515536 | 0.3192895E+03 |
| 17 | 2.356364 | 1.885760 | 1.128654 | 0.3190100E+03 |
| 18 | 2.230190 | 2.745465 | -1.923870 | 0.3189609E+03 |
| 19 | -0.181387 | 4.021448 | -1.754313 | 0.3192821E+03 |
| 20 | -1.467606 | 1.632915 | -1.891351 | 0.3187692E+03 |
| 21 | -1.215031 | -2.886160 | 3.208263 | 0.3192651E+03 |
| 22 | 1.146583 | 1.976388 | 3.808154 | 0.3194173E+03 |
| 23 | -0.569150 | -3.014767 | 0.575988 | 0.3188269E+03 |
| 24 | 4.576356 | 2.972961 | -0.294595 | 0.3193709E+03 |
| 25 | 1.485808 | -3.418525 | 2.658168 | 0.3192926E+03 |
| 26 | 2.989833 | 0.065950 | 2.945057 | 0.3194027E+03 |
| 27 | 3.207357 | 1.905861 | -0.506316 | 0.1240651E+06 |
| 28 | 1.412085 | 0.749833 | 2.603017 | 0.1240646E+06 |
| 29 | 0.068732 | 0.086018 | 0.104736 | 0.1943395E+04 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 30 | -2.625165 | -3.185876 | -0.340178 | 0.2365092E+00 | 0.8550658E+00 | 0.2985776E+01 | 0.7289434E+01 | 0.2292915E-01 | 0.4022170E+00 | -0.5906676E+00 | -0.1884506E+00 |
| 31 | -1.201925 | -2.851535 | -0.034938 | 0.1488970E+00 | 0.6244023E+00 | 0.1254689E+01 | 0.4616279E+01 | 0.3485000E-01 | 0.2241677E+00 | -0.2922348E+00 | -0.6806712E-01 |
| 32 | -0.501120 | -0.226133 | -0.129091 | 0.1305431E+00 | 0.6707235E+00 | 0.1392459E+01 | 0.3451382E+01 | 0.3198202E-01 | 0.2082424E+00 | -0.2488038E+00 | -0.4056149E-01 |
| 33 | -2.049156 | -0.156967 | -1.088406 | 0.6566730E-01 | 0.2588896E+00 | 0.1859497E+00 | 0.2844989E+01 | 0.2312858E-01 | 0.7383734E-01 | -0.8295229E-01 | -0.9114947E-02 |
| 34 | -0.046001 | 0.530090 | 0.603780 | 0.1461727E+00 | 0.7801374E+00 | 0.1804983E+01 | 0.3582774E+01 | 0.2013152E-01 | 0.2464836E+00 | -0.2979328E+00 | -0.5144920E-01 |
| 35 | 1.902732 | 1.328754 | 1.819449 | 0.9152496E-01 | 0.3710137E+00 | 0.4153374E+00 | 0.3452411E+01 | 0.3136289E-01 | 0.1152061E+00 | -0.1376588E+00 | -0.2245269E-01 |
| 38 | 0.599501 | -1.633681 | 1.525366 | 0.9427209E-01 | 0.3650104E+00 | 0.4122202E+00 | 0.3686491E+01 | 0.4960393E-01 | 0.1169020E+00 | -0.1425515E+00 | -0.2564945E-01 |
| 39 | 0.879350 | -2.928927 | 2.475818 | 0.2380835E+00 | 0.8418532E+00 | 0.2965124E+01 | 0.7486158E+01 | 0.7670722E-02 | 0.4029024E+00 | -0.5953416E+00 | -0.1924391E+00 |
| 41 | 1.998110 | 1.366646 | -0.843204 | 0.2537837E-01 | 0.9788542E-01 | 0.1789435E-01 | 0.1542889E+01 | 0.5324302E+00 | 0.2260700E-01 | -0.2074265E-01 | 0.1864353E-02 |
| 43 | -0.631329 | 1.982056 | -2.045223 | 0.1313533E+00 | 0.5648083E+00 | 0.9892240E+00 | 0.4141082E+01 | 0.2208168E-01 | 0.1915896E+00 | -0.2419771E+00 | -0.5038753E-01 |
| 45 | -2.969416 | -0.661580 | -1.790677 | 0.1515746E+00 | 0.5730832E+00 | 0.1195620E+01 | 0.5181307E+01 | 0.7329002E-01 | 0.2192355E+00 | -0.2952003E+00 | -0.7596473E-01 |
| 46 | -3.306999 | 0.538840 | -2.579765 | 0.2335363E+00 | 0.8779685E+00 | 0.2987905E+01 | 0.6951177E+01 | 0.2125505E-01 | 0.4006162E+00 | -0.5817402E+00 | -0.1811240E+00 |
| 47 | -2.109867 | 1.024457 | -1.830983 | 0.1530489E+00 | 0.6482517E+00 | 0.1348266E+01 | 0.4655003E+01 | 0.1600966E-01 | 0.2337758E+00 | -0.3054887E+00 | -0.7171291E-01 |
| 48 | 0.578473 | 0.945118 | 1.910586 | 0.9384437E-01 | 0.3523435E+00 | 0.3893982E+00 | 0.3790187E+01 | 0.1862531E-01 | 0.1143676E+00 | -0.1406493E+00 | -0.2628169E-01 |
| 49 | 0.591271 | 1.542845 | -1.646350 | 0.1123142E+00 | 0.4371487E+00 | 0.6194328E+00 | 0.4121374E+01 | 0.8387530E-01 | 0.1479270E+00 | -0.1865668E+00 | -0.3863982E-01 |
| 50 | 3.939668 | 2.474951 | -0.393465 | 0.2209069E+00 | 0.7965137E+00 | 0.2554559E+01 | 0.6983965E+01 | 0.1391337E-01 | 0.3645366E+00 | -0.5299448E+00 | -0.1654082E+00 |
| 53 | 0.323201 | 2.354597 | -3.170558 | 0.2376424E+00 | 0.8523726E+00 | 0.2990373E+01 | 0.7370952E+01 | 0.2440252E-01 | 0.4038453E+00 | -0.5945975E+00 | -0.1907522E+00 |
| 54 | 0.040728 | 3.277945 | -1.967864 | 0.2343652E+00 | 0.8557800E+00 | 0.2946298E+01 | 0.7173641E+01 | 0.3003367E-01 | 0.3984241E+00 | -0.5829032E+00 | -0.1844791E+00 |
| 55 | 2.256398 | 0.382934 | 2.778507 | 0.2186060E+00 | 0.8204193E+00 | 0.2584362E+01 | 0.6663168E+01 | 0.2747433E-01 | 0.3645112E+00 | -0.5239176E+00 | -0.1594064E+00 |
| 56 | 3.563390 | 1.074279 | -0.739954 | 0.2232969E+00 | 0.7944055E+00 | 0.2605050E+01 | 0.7129220E+01 | 0.6357752E-03 | 0.3683798E+00 | -0.5381581E+00 | -0.1697784E+00 |
| 57 | -2.528068 | -2.074263 | -1.312254 | 0.1330403E+00 | 0.5107292E+00 | 0.9101220E+00 | 0.4678011E+01 | 0.6074373E-01 | 0.1846714E+00 | -0.2416605E+00 | -0.5698909E-01 |
| 58 | -1.571959 | -3.246287 | -1.444143 | 0.2384189E+00 | 0.8528381E+00 | 0.3009299E+01 | 0.7407092E+01 | 0.2153398E-01 | 0.4053501E+00 | -0.5974907E+00 | -0.1921406E+00 |
| 59 | -0.583203 | -2.635155 | 2.769271 | 0.2300084E+00 | 0.8728035E+00 | 0.2916298E+01 | 0.6817152E+01 | 0.2800889E-01 | 0.3933853E+00 | -0.5685698E+00 | -0.1751845E+00 |
| 60 | 1.199948 | -0.123220 | 1.695387 | 0.3926877E-01 | 0.1435306E+00 | 0.4755750E-01 | 0.2178116E+01 | 0.1741757E+00 | 0.3694785E-01 | -0.3801306E-01 | -0.1065210E-02 |
| 61 | 0.288230 | -1.489973 | 2.813332 | 0.1445927E+00 | 0.5477570E+00 | 0.1075509E+01 | 0.5011132E+01 | 0.7158521E-01 | 0.2056629E+00 | -0.2743866E+00 | -0.6872370E-01 |
| 62 | 2.755446 | 1.879825 | 0.360340 | 0.1681158E+00 | 0.6789638E+00 | 0.1543062E+01 | 0.5197336E+01 | 0.4372685E-01 | 0.2601941E+00 | -0.3506472E+00 | -0.9045314E-01 |
| 63 | 2.679825 | 2.338671 | -1.251046 | 0.1436985E+00 | 0.5494730E+00 | 0.1051270E+01 | 0.4944098E+01 | 0.5651962E-01 | 0.2047725E+00 | -0.2721768E+00 | -0.6740427E-01 |
| 64 | 0.463339 | -0.374094 | 0.420574 | 0.1389632E+00 | 0.7307781E+00 | 0.1606303E+01 | 0.3515556E+01 | 0.1936223E-01 | 0.2288418E+00 | -0.2749891E+00 | -0.4614730E-01 |
| 65 | 0.872751 | -0.049448 | 2.966632 | 0.1306051E+00 | 0.4868431E+00 | 0.8467416E+00 | 0.4758728E+01 | 0.4103245E-01 | 0.1776719E+00 | -0.2336331E+00 | -0.5596115E-01 |
| 66 | 1.270108 | 1.405203 | 3.247157 | 0.2257416E+00 | 0.8261033E+00 | 0.2719081E+01 | 0.6981221E+01 | 0.1874820E-01 | 0.3779843E+00 | -0.5494428E+00 | -0.1714585E+00 |
| 67 | 1.322898 | 2.566091 | -2.049676 | 0.1292735E+00 | 0.5035737E+00 | 0.8659102E+00 | 0.4522715E+01 | 0.5210648E-01 | 0.1788256E+00 | -0.2317579E+00 | -0.5293221E-01 |
| 68 | -3.450951 | 0.674416 | -1.087250 | 0.2384035E+00 | 0.8435707E+00 | 0.2978489E+01 | 0.7487660E+01 | 0.4704562E-02 | 0.4037772E+00 | -0.5966617E+00 | -0.1928845E+00 |
| 69 | -0.233922 | -2.685795 | 1.361907 | 0.1365817E+00 | 0.5560154E+00 | 0.1018851E+01 | 0.4489317E+01 | 0.1889476E-01 | 0.1966746E+00 | -0.2543454E+00 | -0.5767078E-01 |
| 70 | -1.585647 | -1.642960 | -0.590348 | 0.8463419E-01 | 0.3351255E+00 | 0.3316629E+00 | 0.3354661E+01 | 0.7754915E-01 | 0.1026973E+00 | -0.1216132E+00 | -0.1891590E-01 |
| 71 | 0.396303 | 0.374326 | -0.419781 | 0.1395342E+00 | 0.7443978E+00 | 0.1674276E+01 | 0.3474902E+01 | 0.1542927E-01 | 0.2318459E+00 | -0.2775923E+00 | -0.4574642E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 36 | -0.755088 | 0.682941 | -1.057401 | 0.1461701E-01 | 0.5913208E-01 | 0.2940912E-02 | 0.1018328E+01 | -0.1510341E+01 | 0.1236434E-01 | -0.9945660E-02 | 0.2418680E-02 |
| 37 | 0.834523 | 0.164372 | 1.478696 | 0.3319904E-01 | 0.1130872E+00 | 0.1209427E-01 | 0.2089660E+01 | -0.1644694E+01 | 0.2869427E-01 | -0.2911675E-01 | -0.4224752E-03 |
| 40 | 0.895794 | -0.529500 | 2.082009 | 0.2937994E-01 | 0.1100669E+00 | 0.1287879E-01 | 0.1751357E+01 | -0.1923761E+01 | 0.2637642E-01 | -0.2523611E-01 | 0.1140306E-02 |
| 42 | 1.304482 | 1.138437 | 0.357286 | 0.1203772E-01 | 0.4632315E-01 | 0.1949624E-02 | 0.9405654E+00 | -0.1624769E+01 | 0.9535940E-02 | -0.7491092E-02 | 0.2044848E-02 |
| 44 | 1.927848 | 1.573790 | -1.062446 | 0.2451830E-01 | 0.9563976E-01 | 0.1046386E-01 | 0.1490935E+01 | -0.2244890E+01 | 0.2188132E-01 | -0.1985270E-01 | 0.2028621E-02 |
| 51 | -2.218501 | -0.969387 | -1.177391 | 0.3851536E-01 | 0.1656338E+00 | 0.3809979E-01 | 0.1827486E+01 | -0.5056817E+01 | 0.4021787E-01 | -0.3902728E-01 | 0.1190588E-02 |
| 52 | -0.383464 | -1.549873 | 0.370142 | 0.1369950E-01 | 0.5991872E-01 | 0.2515903E-02 | 0.9020384E+00 | -0.1313924E+01 | 0.1223850E-01 | -0.9497309E-02 | 0.2741186E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 61 | 1 | 2 | 1.940313 | 1.940843 | 25 |
| 2 | 38 | 1 | 13 | 2.117463 | 2.118589 | 25 |
| 3 | 59 | 1 | 24 | 1.759719 | 1.759774 | 21 |
| 4 | 69 | 1 | 26 | 1.951208 | 1.951680 | 23 |
| 5 | 39 | 1 | 28 | 1.747213 | 1.747289 | 21 |
| 6 | 65 | 2 | 11 | 1.959001 | 1.959732 | 23 |
| 7 | 53 | 3 | 4 | 1.748222 | 1.748241 | 21 |
| 8 | 49 | 3 | 15 | 2.040663 | 2.041379 | 24 |
| 9 | 67 | 3 | 21 | 1.981630 | 1.982421 | 23 |
| 10 | 54 | 3 | 22 | 1.753807 | 1.753820 | 21 |
| 11 | 43 | 3 | 23 | 1.958169 | 1.958465 | 26 |
| 12 | 46 | 5 | 9 | 1.753490 | 1.753498 | 20 |
| 13 | 56 | 6 | 7 | 1.745539 | 1.745570 | 21 |
| 14 | 41 | 6 | 15 | 2.664843 | 2.667303 | 29 |
| 15 | 62 | 6 | 20 | 1.843291 | 1.843673 | 22 |
| 16 | 63 | 6 | 21 | 1.915528 | 1.915906 | 23 |
| 17 | 50 | 6 | 27 | 1.748623 | 1.748663 | 21 |
| 18 | 57 | 8 | 10 | 1.973673 | 1.974560 | 23 |
| 19 | 58 | 8 | 12 | 1.746731 | 1.746755 | 21 |
| 20 | 70 | 8 | 14 | 2.151075 | 2.151649 | 25 |
| 21 | 30 | 8 | 18 | 1.749975 | 1.749987 | 21 |
| 22 | 31 | 8 | 26 | 1.913629 | 1.914194 | 23 |
| 23 | 45 | 9 | 10 | 1.922172 | 1.922688 | 23 |
| 24 | 33 | 9 | 14 | 2.262505 | 2.263117 | 27 |
| 25 | 68 | 9 | 19 | 1.746870 | 1.746937 | 21 |
| 26 | 47 | 9 | 23 | 1.899639 | 1.900006 | 23 |
| 27 | 60 | 11 | 13 | 2.498860 | 2.500915 | 29 |
| 28 | 48 | 11 | 16 | 2.106550 | 2.107862 | 25 |
| 29 | 35 | 11 | 20 | 2.087041 | 2.087638 | 25 |
| 30 | 66 | 11 | 25 | 1.739909 | 1.739956 | 23 |
| 31 | 55 | 11 | 29 | 1.753276 | 1.753489 | 21 |
| 32 | 64 | 13 | 17 | 1.655020 | 1.655206 | 23 |
| 33 | 32 | 14 | 17 | 1.673235 | 1.673313 | 23 |
| 34 | 71 | 15 | 17 | 1.648532 | 1.648874 | 22 |
| 35 | 34 | 16 | 17 | 1.639458 | 1.639482 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 19483.26 |
| System | 1719.22 |
| Elapsed | 21994.31 |
Report data
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